Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations

Ashok K. Adya, Oleg N. Kalugin, W. Spencer Howells

Research output: Contribution to journalArticle

Abstract

The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ~1.35 molal NiCl2–MeOH NAES has been compared with the structures of Ni2+ and Cl− coordination shells in ~1.4 molal NAES obtained earlier by the NDIS technique.
Original languageEnglish
Pages (from-to)1-22
Number of pages22
JournalJournal of Physics: Condensed Matter
Volume19
Issue number41
DOIs
StatePublished - Aug 2007

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Adya, Ashok K.; Kalugin, Oleg N.; Howells, W. Spencer / Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations.

In: Journal of Physics: Condensed Matter, Vol. 19, No. 41, 08.2007, p. 1-22.

Research output: Contribution to journalArticle

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abstract = "The high-resolution quasi-elastic neutron scattering (QENS) technique has been applied to study the translational diffusion of methanol protons in pure methanol (MeOH) at 223 and 297 K, and in 0.3 and 1.3 molal non-aqueous electrolyte solutions (NAESs) of NiCl2 in methanol at 297 K. Molecular dynamics (MD) simulations, in conjunction with the present QENS results and our previously published structural results obtained by neutron diffraction isotopic substitution (NDIS) experiments, have been carried out in the NVT ensemble to explore the particle dynamics and microscopic structures of the experimentally investigated systems. The simulated structure of the ~1.35 molal NiCl2–MeOH NAES has been compared with the structures of Ni2+ and Cl− coordination shells in ~1.4 molal NAES obtained earlier by the NDIS technique.",
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Dynamics and structure of nickel chloride–methanol solutions: quasi-elastic neutron scattering and molecular dynamics simulations. / Adya, Ashok K.; Kalugin, Oleg N.; Howells, W. Spencer.

In: Journal of Physics: Condensed Matter, Vol. 19, No. 41, 08.2007, p. 1-22.

Research output: Contribution to journalArticle

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